Full-potential Korringa-Kohn-Rostoker band theory applied to the Mathieu potential

Abstract

The band theory of Korringa, Kohn, and Rostoker (KKR) based on the Green-function method is extended to space-filling potentials. A numerical test using the Mathieu potential shows good convergence for the bands up to 1.5 Ry with l\ensuremath{\le}4 included in the angular-momentum expansion for the wave functions. Our results strongly support the applicability of the full-potential KKR to bulk electronic-structure problems.